(1S,15S,18S)-4,5,9,10,11-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-6-ol
| Internal ID | b41a7871-7c1b-44bc-a5e2-68fa5b71c6b7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1S,15S,18S)-4,5,9,10,11-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-6-ol |
| SMILES (Canonical) | CC1C2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4C1OC2)OC)OC)O)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@H]1OC2)OC)OC)O)OC)OC)OC |
| InChI | InChI=1S/C23H28O7/c1-11-13-7-12-8-15(25-2)22(28-5)23(29-6)17(12)18-14(20(11)30-10-13)9-16(26-3)21(27-4)19(18)24/h8-9,11,13,20,24H,7,10H2,1-6H3/t11-,13+,20-/m0/s1 |
| InChI Key | XXKVJYBTOZDMRE-SCLGINMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,15S,18S)-4,5,9,10,11-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e779b600-860c-11ee-b7d4-116eda8b798c.jpg "2D Structure of (1S,15S,18S)-4,5,9,10,11-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.8800 | 88.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6081 | 60.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7327 | 73.27% |
| P-glycoprotein inhibitior | - | 0.4883 | 48.83% |
| P-glycoprotein substrate | - | 0.6853 | 68.53% |
| CYP3A4 substrate | + | 0.6264 | 62.64% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | + | 0.4515 | 45.15% |
| CYP3A4 inhibition | - | 0.7220 | 72.20% |
| CYP2C9 inhibition | + | 0.5565 | 55.65% |
| CYP2C19 inhibition | + | 0.5949 | 59.49% |
| CYP2D6 inhibition | - | 0.8514 | 85.14% |
| CYP1A2 inhibition | + | 0.9018 | 90.18% |
| CYP2C8 inhibition | + | 0.6232 | 62.32% |
| CYP inhibitory promiscuity | + | 0.7226 | 72.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9508 | 95.08% |
| Carcinogenicity (trinary) | Non-required | 0.4979 | 49.79% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.7736 | 77.36% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6491 | 64.91% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.7767 | 77.67% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8790 | 87.90% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | + | 0.5965 | 59.65% |
| Thyroid receptor binding | + | 0.8312 | 83.12% |
| Glucocorticoid receptor binding | + | 0.7861 | 78.61% |
| Aromatase binding | - | 0.4893 | 48.93% |
| PPAR gamma | + | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6651 | 66.51% |
| Fish aquatic toxicity | + | 0.9505 | 95.05% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.46% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.21% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.72% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.55% | 91.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.36% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.07% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.45% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.36% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.74% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.65% | 88.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162848756 |
| LOTUS | LTS0130631 |
| wikiData | Q105344070 |